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NCID-ZINC01641129

 MMsINC code: MMs02283143
Type: Neutral
Formula: C16H16S2
SMILES:   S(\C=C\Sc1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C16H16S2/c1-13-3-7-15(8-4-13)17-11-12-18-16-9-5-14(2)6-10-16/h3-12H,1-2H3/b12-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.436 g/mol  logS: -6.20918  SlogP: 5.65904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202671  Sterimol/B1: 3.14355  Sterimol/B2: 3.46224  Sterimol/B3: 3.97361
  Sterimol/B4: 4.15681  Sterimol/L: 18.8825 
 
 Surface and Volume Properties
  Accessible surface: 548.229  Positive charged surface: 289.241  Negative charged surface: 258.988  Volume: 277.375
  Hydrophobic surface: 480.776  Hydrophilic surface: 67.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.